Author: Leili Zhang; David R. Bell; Binquan Luan; Ruhong Zhou
Title: Exploring the Binding Mechanism between Human Profilin (PFN1) and Polyproline-10 through Binding Mode Screening Document date: 2018_9_16
ID: 40pe21lm_29
Snippet: The copyright holder for this preprint (which was not peer-reviewed) is the author/funder. . https://doi.org/10.1101/418830 doi: bioRxiv preprint two proteins, with the same conformations as in the final binding mode, is larger than 1 nm). The structures of PFN1 and P10 are restricted based on their relatively high rigidity found in the MD simulations (discussed below). This also makes the prediction of the trend of binding free energies straight.....
Document: The copyright holder for this preprint (which was not peer-reviewed) is the author/funder. . https://doi.org/10.1101/418830 doi: bioRxiv preprint two proteins, with the same conformations as in the final binding mode, is larger than 1 nm). The structures of PFN1 and P10 are restricted based on their relatively high rigidity found in the MD simulations (discussed below). This also makes the prediction of the trend of binding free energies straightforward as only a constant translational/rotational correction is needed (which is therefore omitted). Additionally, because free energy is a thermodynamic state function, the difference between the bound state and unbound state is a constant regardless of paths. With the reasons stated above, we conclude that the trend found in PMF differences between the bound state and the unbound state is the same as the trend in binding free energies.
Search related documents:
Co phrase search for related documents- bind free energy and MD simulation: 1, 2
- bind state and free energy: 1, 2
- binding mode and free energy: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15
- binding mode and MD simulation: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10
Co phrase search for related documents, hyperlinks ordered by date